8-methoxy-2H-chromene-3-carbonitrile

• ChemBase ID: 41292
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1ccc2c(c1OC)OCC(=C2)C#N
• Canonical SMILES: COc1cccc2c1OCC(=C2)C#N
• InChI: InChI=1S/C11H9NO2/c1-13-10-4-2-3-9-5-8(6-12)7-14-11(9)10/h2-5H,7H2,1H3
• InChIKey: DAZAHWMZYLIXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 8-methoxy-2H-chromene-3-carbonitrile
• Synonyms: 8-Methoxy-2H-chromene-3-carbonitrile

Database IDs

• CAS Number: 57543-69-8
• MDL Number: MFCD00202017
• PubChem SID: 162046055
• PubChem CID: 2725926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6787157
• LogD (pH = 7.4): 1.6787157
• Log P: 1.6787157
• Molar Refractivity: 52.8361 cm^3
• Polarizability: 19.832788 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 106 °C; 105-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%